2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide

C29H37N5O2S — CID 53317966

IUPAC2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC(C)C)c2)c(C)c1
InChIInChI=1S/C29H37N5O2S/c1-18(2)32-24-9-8-10-25(15-24)34-28-14-20(4)13-27(26(28)17-31-34)30-16-23(7)33-37(35,36)29-21(5)11-19(3)12-22(29)6/h8-15,17-18,23,30,32-33H,16H2,1-7H3/t23-/m0/s1
InChIKeyZMQZRNRMTIABKS-QHCPKHFHSA-N
MW519.72 g/mol
LogP5.86
Rot. Bonds9

About 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide (PubChem CID 53317966) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide
PubChem CID53317966
Molecular FormulaC29H37N5O2S
Molecular Weight519.72 g/mol
Exact Mass519.27
IUPAC Name2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC(C)C)c2)c(C)c1
InChIInChI=1S/C29H37N5O2S/c1-18(2)32-24-9-8-10-25(15-24)34-28-14-20(4)13-27(26(28)17-31-34)30-16-23(7)33-37(35,36)29-21(5)11-19(3)12-22(29)6/h8-15,17-18,23,30,32-33H,16H2,1-7H3/t23-/m0/s1
InChIKeyZMQZRNRMTIABKS-QHCPKHFHSA-N
XLogP5.86
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.72
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide (CID 53317966) is 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(NC(C)C)c2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide?
The InChIKey is ZMQZRNRMTIABKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-18(2)32-24-9-8-10-25(15-24)34-28-14-20(4)13-27(26(28)17-31-34)30-16-23(7)33-37(35,36)29-21(5)11-19(3)12-22(29)6/h8-15,17-18,23,30,32-33H,16H2,1-7H3/t23-/m0/s1.
What are the key properties of 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide has a molecular weight of 519.72 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[(2S)-1-[[6-methyl-1-[3-(propan-2-ylamino)phenyl]indazol-4-yl]amino]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 53317966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).